nanoCAT.recipes.multi_ligand_job

Estimate forcefield parameters using MATCH and then run a MM calculation with CP2K.

Examples

>>> from qmflows import Settings
>>> from qmflows.templates import geometry
>>> from qmflows.packages import Result
>>> from scm.plams import Molecule

>>> from CAT.recipes import multi_ligand_job

>>> mol = Molecule(...)
>>> psf = str(...)

# Example input settings for a geometry optimization
>>> settings = Settings()
>>> settings.specific.cp2k += geometry.specific.cp2k_mm
>>> settings.charge = {
...     'param': 'charge',
...     'Cd': 2,
...     'Se': -2
... }
>>> settings.lennard_jones = {
...     'param': ('epsilon', 'sigma'),
...     'unit': ('kcalmol', 'angstrom'),
...     'Cd Cd': (1, 1),
...     'Se Se': (2, 2),
...     'Se Se': (3, 3)
... }

>>> results: Result = multi_ligand_job(mol, psf, settings)

param mol:: The input molecule.
type mol:: Molecule
param psf:: A PSFContainer or path to a .psf file.
type psf:: PSFContainer or path-like
param settings:: The QMFlows-style CP2K input settings.
type settings:: Settings
param path:: The path to the PLAMS working directory.
type path:: path-like, optional
param folder:: The name of the PLAMS working directory.
type folder:: path-like, optional
param **kwargs:: Further keyword arguments for qmflows.cp2k_mm().
type **kwargs:: Any
returns:: The results of the CP2KMM calculation.
rtype:: CP2KMM_Result